4-(2,4-difluoro-3-methoxyphenyl)-1-[2-(1H-imidazol-4-yl)ethyl]-1H-1,2,3-triazole

• ChemBase编号: 472068
• 分子式: C14H13F2N5O
• 平均质量: 305.2827264
• 单一同位素质量: 305.1088165
• SMILES: c1(nnn(c1)CCc1nc[nH]c1)c1c(c(c(cc1)F)OC)F
• Canonical SMILES: COc1c(F)ccc(c1F)c1nnn(c1)CCc1c[nH]cn1
• InChI: InChI=1S/C14H13F2N5O/c1-22-14-11(15)3-2-10(13(14)16)12-7-21(20-19-12)5-4-9-6-17-8-18-9/h2-3,6-8H,4-5H2,1H3,(H,17,18)
• InChIKey: FKRHPOQRKUSHQP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2,4-difluoro-3-methoxyphenyl)-1-[2-(1H-imidazol-4-yl)ethyl]-1H-1,2,3-triazole
• IUPAC传统名: 4-(2,4-difluoro-3-methoxyphenyl)-1-[2-(1H-imidazol-4-yl)ethyl]-1,2,3-triazole
• 别名: 4-(2,4-difluoro-3-methoxyphenyl)-1-[2-(1H-imidazol-4-yl)ethyl]-1H-1,2,3-triazole

理论计算性质

JChem

• Acid pKa: 14.373526
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2619902
• LogD (pH = 7.4): 2.0357535
• Log P: 2.105526
• 摩尔折射率: 86.7232 cm^3
• 极化性: 29.071634 Å^3
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.33
• LOG S: -2.56
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 5